Stability of Allylbenzene Conformers Revised: A Quantum-Chemical Study

被引：0

作者：

J. Urban

P. Mach

J. Leszczynski

机构：

[1] Comenius University,Department of Chemical Physics, Faculty of Mathematics and Physics

[2] Jackson State University,The Computational Center for Molecular Structure and Interactions, Department of Chemistry

来源：

Structural Chemistry | 1999年 / 10卷

关键词：

Physical Chemistry; Energy Surface; Energy Barrier; Experimental Finding; Barrier Height;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

Geometrical structure and vibration frequencies of stable conformers of the allylbenzene molecule were studied at the HF, MP, and DFT levels of theory using the 6-31G** basis set. Two stable conformers, close in energy (0.44 kcal/mol at the MP4/6-31G** level), were found. The corresponding energy barrier heights between them is only 2.7 kcal/mol (MP4/6-31G**). This description of the allylbenzene energy surface is in agreement with recent experimental findings of Philis and Kosmidis [10].

引用

页码：79 / 83

页数：4

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